1-[2-(propan-2-yloxy)ethanesulfonyl]piperazine

• ChemBase ID: 285383
• Molecular Formular: C9H20N2O3S
• Molecular Mass: 236.3317
• Monoisotopic Mass: 236.11946351
• SMILES: S(=O)(=O)(N1CCNCC1)CCOC(C)C
• Canonical SMILES: CC(OCCS(=O)(=O)N1CCNCC1)C
• InChI: InChI=1S/C9H20N2O3S/c1-9(2)14-7-8-15(12,13)11-5-3-10-4-6-11/h9-10H,3-8H2,1-2H3
• InChIKey: CTHKWQWDLKZLBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(propan-2-yloxy)ethanesulfonyl]piperazine
• IUPAC Traditional name: 1-(2-isopropoxyethanesulfonyl)piperazine
• Synonyms: 1-{[2-(propan-2-yloxy)ethane]sulfonyl}piperazine

Database IDs

• MDL Number: MFCD21602508
• PubChem SID: 180670914
• PubChem CID: 72117397

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4078715
• LogD (pH = 7.4): -0.94420415
• Log P: -0.74522907
• Molar Refractivity: 58.9504 cm^3
• Polarizability: 24.156464 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.802

Product Information

• Purity: 95%